GENERAL INFO

Title: /87 87_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475853
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C8H17BNO3
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -619.706212616 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4365 2.1115 3.0993 6.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1699 -74.7197 -82.5817 4.7725 0.3120 -0.4562

JOB |

Energies

Energy Value Units
SCF Done: -619.706212616 Eh
Zero-point correction 0.262422 Eh
Thermal correction to Energy 0.275349 Eh
Thermal correction to Enthalpy 0.276293 Eh
Thermal correction to Gibbs Free Energy 0.223302 Eh
Sum of electronic and zero-point Energies -619.443790 Eh
Sum of electronic and thermal Energies -619.430864 Eh
Sum of electronic and thermal Enthalpies -619.429919 Eh
Sum of electronic and thermal Free Energies -619.482911 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4365 2.1115 3.0993 6.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1699 -74.7197 -82.5817 4.7725 0.3120 -0.4562

JOB |

Energies

Energy Value Units
SCF Done: -620.391258463 Eh

Energy Value Units
HF -620.3912585 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2849 2.0276 2.8849 6.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1425 -75.4388 -82.9737 4.6193 -0.0624 -0.3182

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